N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide

C27H28Cl2N4O2 — CID 164946818

IUPACN-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CCCC1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H28Cl2N4O2/c1-19-18-20(26(34)30-23-9-5-21(28)6-10-23)4-13-25(19)33(17-16-32-14-2-3-15-32)27(35)31-24-11-7-22(29)8-12-24/h4-13,18H,2-3,14-17H2,1H3,(H,30,34)(H,31,35)
InChIKeyOONRZKLUQQSCER-UHFFFAOYSA-N
MW511.45 g/mol
LogP6.69
Rot. Bonds7

About N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide

N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide (PubChem CID 164946818) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide
PubChem CID164946818
Molecular FormulaC27H28Cl2N4O2
Molecular Weight511.45 g/mol
Exact Mass510.16
IUPAC NameN-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CCCC1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H28Cl2N4O2/c1-19-18-20(26(34)30-23-9-5-21(28)6-10-23)4-13-25(19)33(17-16-32-14-2-3-15-32)27(35)31-24-11-7-22(29)8-12-24/h4-13,18H,2-3,14-17H2,1H3,(H,30,34)(H,31,35)
InChIKeyOONRZKLUQQSCER-UHFFFAOYSA-N
XLogP6.69
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide (CID 164946818) is N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide is Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CCCC1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide?
The InChIKey is OONRZKLUQQSCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2/c1-19-18-20(26(34)30-23-9-5-21(28)6-10-23)4-13-25(19)33(17-16-32-14-2-3-15-32)27(35)31-24-11-7-22(29)8-12-24/h4-13,18H,2-3,14-17H2,1H3,(H,30,34)(H,31,35).
What are the key properties of N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide?
N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide has a molecular weight of 511.45 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methylbenzamide is sourced from PubChem (CID 164946818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).